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ChemSpider 2D Image | 1-(2-Methoxyphenyl)-3-(2-pyrazinyl)urea | C12H12N4O2

1-(2-Methoxyphenyl)-3-(2-pyrazinyl)urea

  • Molecular FormulaC12H12N4O2
  • Average mass244.249 Da
  • Monoisotopic mass244.096024 Da
  • ChemSpider ID4973031

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(2-Methoxyphenyl)-3-(2-pyrazinyl)harnstoff [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-3-(2-pyrazinyl)urea [ACD/IUPAC Name]
1-(2-Méthoxyphényl)-3-(2-pyrazinyl)urée [French] [ACD/IUPAC Name]
Urea, N-(2-methoxyphenyl)-N'-2-pyrazinyl- [ACD/Index Name]
[(2-methoxyphenyl)amino]-N-pyrazin-2-ylcarboxamide
1-(2-methoxyphenyl)-3-pyrazin-2-ylurea
MFCD07043430
N-(2-methoxyphenyl)-N'-2-pyrazinylurea

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06742328 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 322.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 149.0±25.1 °C
Index of Refraction: 1.677
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.47
ACD/KOC (pH 5.5): 235.66
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.47
ACD/KOC (pH 7.4): 235.62
Polar Surface Area: 76 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 180.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-007  (Modified Grain method)
    Subcooled liquid VP: 4E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  665.6
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  417.09 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.842E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -12.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7632
   Biowin2 (Non-Linear Model)     :   0.8568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2386
   Biowin6 (MITI Non-Linear Model):   0.0877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2665
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000533 Pa (4E-006 mm Hg)
  Log Koa (Koawin est  ): 14.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00563 
       Octanol/air (Koa) model:  119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7609 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.95
      Log Koc:  1.991 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.727 (BCF = 5.331)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.57E+011  hours   (1.071E+010 days)
    Half-Life from Model Lake : 2.804E+012  hours   (1.168E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.56e-008       6            1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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